3-(5-tert-Butyl-2-hydroxybenzoyl)propanoic acid

Forgan, R.S. , Parsons, S., Tasker, P.A. and White, F.J. (2007) 3-(5-tert-Butyl-2-hydroxybenzoyl)propanoic acid. Acta Crystallographica. Section E: Structure Reports Online, 63(Pt. 7), O3249-U3844. (doi: 10.1107/S1600536807026372)

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The title compound, C12H18O4, was synthesized as a part of an investigation into corrosion inhibitors, as it is structurally related to the commercial reagent Ircagor 419. The molecules form centrosymmetric dimers due to hydrogen bonding involving the carboxyl groups, typical for the crystal structures of carboxylic acids. There is also an intramolecular hydrogen bond between the phenol hydroxyl group and the ortho keto O atom. pi - pi interactions between benzene rings link the molecules into stacks running along the a axis (distances between the planes of adjacent molecules are 3.305 and 3.389 angstrom). Intermolecular hydrogen bonds, together with the stacking interactions, give rise to infinite sheets parallel to the ac plane of the crystal structure.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Forgan, Professor Ross
Authors: Forgan, R.S., Parsons, S., Tasker, P.A., and White, F.J.
Subjects:Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Acta Crystallographica. Section E: Structure Reports Online

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